2-[N-[[2-[[4,5-bis(4-chlorophenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate

C24H19Cl2N5O2S — CID 3968382

About 2-[N-[[2-[[4,5-bis(4-chlorophenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate

2-[N-[[2-[[4,5-bis(4-chlorophenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate (PubChem CID 3968382) has the molecular formula C24H19Cl2N5O2S and a molecular weight of 512.42 g/mol. Its IUPAC name is 2-[N-[[2-[[4,5-bis(4-chlorophenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate.

Molecular Properties

• Compound Name: 2-[N-[[2-[[4,5-bis(4-chlorophenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate
• PubChem CID: 3968382
• Molecular Formula: C24H19Cl2N5O2S
• Molecular Weight: 512.42 g/mol
• Exact Mass: 511.06
• IUPAC Name: 2-[N-[[2-[[4,5-bis(4-chlorophenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate
• SMILES: CC(=NNC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)[n+]1-c1ccc(Cl)cc1)c1ccccc1[O-]
• InChI: InChI=1S/C24H19Cl2N5O2S/c1-15(20-4-2-3-5-21(20)32)27-28-22(33)14-34-24-30-29-23(16-6-8-17(25)9-7-16)31(24)19-12-10-18(26)11-13-19/h2-13H,14H2,1H3,(H2,27,28,32,33)
• InChIKey: GPROSINMVFXHTH-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 97.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.42
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[N-[[2-[[4,5-bis(4-chlorophenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate?

The IUPAC name of 2-[N-[[2-[[4,5-bis(4-chlorophenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate (CID 3968382) is 2-[N-[[2-[[4,5-bis(4-chlorophenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate.

What is the SMILES notation for 2-[N-[[2-[[4,5-bis(4-chlorophenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate?

The canonical SMILES for 2-[N-[[2-[[4,5-bis(4-chlorophenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate is CC(=NNC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)[n+]1-c1ccc(Cl)cc1)c1ccccc1[O-].

What is the InChIKey of 2-[N-[[2-[[4,5-bis(4-chlorophenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate?

The InChIKey is GPROSINMVFXHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N5O2S/c1-15(20-4-2-3-5-21(20)32)27-28-22(33)14-34-24-30-29-23(16-6-8-17(25)9-7-16)31(24)19-12-10-18(26)11-13-19/h2-13H,14H2,1H3,(H2,27,28,32,33).

What are the key properties of 2-[N-[[2-[[4,5-bis(4-chlorophenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate?

2-[N-[[2-[[4,5-bis(4-chlorophenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate has a molecular weight of 512.42 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-[[2-[[4,5-bis(4-chlorophenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate is sourced from PubChem (CID 3968382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).